(2R,3R,4S,5R)-2-[2,6-bis[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C30H36N8O4 — CID 44585183

IUPAC(2R,3R,4S,5R)-2-[2,6-bis[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCCC4CNc5ccccc54)nc(NCCC4CNc5ccccc54)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H36N8O4/c39-15-23-25(40)26(41)29(42-23)38-16-35-24-27(31-11-9-17-13-33-21-7-3-1-5-19(17)21)36-30(37-28(24)38)32-12-10-18-14-34-22-8-4-2-6-20(18)22/h1-8,16-18,23,25-26,29,33-34,39-41H,9-15H2,(H2,31,32,36,37)/t17?,18?,23-,25-,26-,29-/m1/s1
InChIKeyPHLQRENNIZRAJQ-MYBFIRPESA-N
MW572.67 g/mol
LogP2.46
Rot. Bonds10

About (2R,3R,4S,5R)-2-[2,6-bis[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[2,6-bis[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 44585183) has the molecular formula C30H36N8O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2,6-bis[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[2,6-bis[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID44585183
Molecular FormulaC30H36N8O4
Molecular Weight572.67 g/mol
Exact Mass572.29
IUPAC Name(2R,3R,4S,5R)-2-[2,6-bis[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCCC4CNc5ccccc54)nc(NCCC4CNc5ccccc54)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H36N8O4/c39-15-23-25(40)26(41)29(42-23)38-16-35-24-27(31-11-9-17-13-33-21-7-3-1-5-19(17)21)36-30(37-28(24)38)32-12-10-18-14-34-22-8-4-2-6-20(18)22/h1-8,16-18,23,25-26,29,33-34,39-41H,9-15H2,(H2,31,32,36,37)/t17?,18?,23-,25-,26-,29-/m1/s1
InChIKeyPHLQRENNIZRAJQ-MYBFIRPESA-N
XLogP2.46
TPSA161.64 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 52.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4S,5R)-2-[2,6-bis[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,4R)-2-(hydroxymethyl)-5-[2-(3-hydroxypropylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 46875677
(2R,3R,4S,5R)-2-[2,6-bis(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585168
(2R,5R)-2-[6-amino-2-(2-cyclopentylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57030250
(3R,4S,5R)-2-[2-anilino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874233
(2R,3R,4S,5R)-2-[2,6-bis(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121008398
(3S,4R,5S)-2-[2-amino-6-[4-[[2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876447
(2S,3S,4R,5S)-2-[2-amino-6-[5-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10722696
(2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585185
(3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876378
(2R,3R,4S,5R)-2-[6-amino-2-[2-(thian-4-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 18646146
(3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876589
(3R,4S,5R)-2-[6-amino-2-(3-hydroxypropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876513

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2,6-bis[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[2,6-bis[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 44585183) is (2R,3R,4S,5R)-2-[2,6-bis[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[2,6-bis[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[2,6-bis[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCCC4CNc5ccccc54)nc(NCCC4CNc5ccccc54)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[2,6-bis[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is PHLQRENNIZRAJQ-MYBFIRPESA-N. The full InChI is InChI=1S/C30H36N8O4/c39-15-23-25(40)26(41)29(42-23)38-16-35-24-27(31-11-9-17-13-33-21-7-3-1-5-19(17)21)36-30(37-28(24)38)32-12-10-18-14-34-22-8-4-2-6-20(18)22/h1-8,16-18,23,25-26,29,33-34,39-41H,9-15H2,(H2,31,32,36,37)/t17?,18?,23-,25-,26-,29-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[2,6-bis[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[2,6-bis[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 572.67 g/mol, XLogP of 2.46, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[2,6-bis[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 44585183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).